LAMMPS (3 Aug 2023)
Processor partition = 1
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 99 pad

units metal
atom_style atomic
atom_modify map yes
boundary p p p
pair_style lj/cut 9.5251
read_data data.metalnpt${ibead}
read_data data.metalnpt02
Reading data file ...
  orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  200 atoms
  reading velocities ...
  200 velocities
  read_data CPU = 0.001 seconds

pair_coeff    * * 0.00965188 3.4
pair_modify shift yes

mass 1 39.948

timestep 0.001

velocity all create 0.0 ${ibead}
velocity all create 0.0 02

fix 1 all pimd/langevin method pimd ensemble nvt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 taup 1.0 fixcom no

thermo_style custom step temp f_1[*] vol press
thermo 100
thermo_modify norm no

# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"

run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.5251
  ghost atom cutoff = 11.5251
  binsize = 5.76255, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
   Step          Temp          f_1[1]         f_1[2]         f_1[3]         f_1[4]         f_1[5]         f_1[6]         f_1[7]         f_1[8]         f_1[9]        f_1[10]         Volume         Press     
         0   0              0              8.4854554     -7.3063682      4.3005229      3.3062167      0              0             -1743.5332      0              0              13402.228     -167.65544    
       100   231.55472      5.9562285      3.9188988     -7.7552569      9.6829291      3.3062167      0              0             -1743.5332      0.00061164884  127.22547      13402.228     -9.7693407    
       200   366.33366      9.423116       2.3606144     -7.8893287      14.016847      3.3062167      0              0             -1743.5332      0.00088274242  177.45909      13402.228      131.05061    
       300   213.74457      5.4981021      6.4391043     -7.7947526      18.162833      3.3062167      0              0             -1743.5332      0.00054181173  111.54876      13402.228     -136.92734    
       400   273.60832      7.0379636      5.6777233     -7.7709858      21.628032      3.3062167      0              0             -1743.5332      0.0007209203   136.75648      13402.228     -0.14681392   
       500   338.99655      8.7199299      5.4335645     -7.7194465      25.668758      3.3062167      0              0             -1743.5332      0.00087137898  175.48435      13402.228      190.1705     
       600   298.58126      7.6803369      7.2512164     -7.5741948      28.570788      3.3062167      0              0             -1743.5332      0.00072432598  143.69546      13402.228      226.78095    
       700   352.53291      9.0681226      5.4845895     -7.5875298      30.034627      3.3062167      0              0             -1743.5332      0.00092377441  193.27472      13402.228      335.39327    
       800   389.70585      10.024313      5.143907      -7.6218106      31.447502      3.3062167      0              0             -1743.5332      0.00097254954  193.91329      13402.228      409.36108    
       900   285.3019       7.3387547      7.6228894     -7.5140003      32.906719      3.3062167      0              0             -1743.5332      0.00074024142  139.40121      13402.228      266.93105    
      1000   345.35667      8.8835299      6.9652602     -7.5180013      34.914285      3.3062167      0              0             -1743.5332      0.00088800624  185.77114      13402.228      368.83819    
Loop time of 0.16666 on 1 procs for 1000 steps with 200 atoms

Performance: 518.420 ns/day, 0.046 hours/ns, 6000.230 timesteps/s, 1.200 Matom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.10798    | 0.10798    | 0.10798    |   0.0 | 64.79
Neigh   | 0.00097784 | 0.00097784 | 0.00097784 |   0.0 |  0.59
Comm    | 0.0035304  | 0.0035304  | 0.0035304  |   0.0 |  2.12
Output  | 8.5625e-05 | 8.5625e-05 | 8.5625e-05 |   0.0 |  0.05
Modify  | 0.05322    | 0.05322    | 0.05322    |   0.0 | 31.93
Other   |            | 0.0008694  |            |       |  0.52

Nlocal:            200 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1360 ave        1360 max        1360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           9552 ave        9552 max        9552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9552
Ave neighs/atom = 47.76
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:00
